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Also known as: 1644545-52-7, Ag-881, Vorasidenib [inn], Vorasidenib [usan], Ag881, 789q85ga8p

Molecular Formula

C₁₄H₁₃ClF₆N₆

Molecular Weight

414.74 g/mol

InChI Key

QCZAWDGAVJMPTA-RNFRBKRXSA-N

FDA UNII

789Q85GA8P

Vorasidenib is an orally available inhibitor of mutated forms of both isocitrate dehydrogenase type 1 (IDH1, IDH1 [NADP+] soluble) in the cytoplasm and type 2 (IDH2, isocitrate dehydrogenase [NADP+], mitochondrial) in the mitochondria, with potential antineoplastic activity. Upon administration, vorasidenib specifically inhibits mutant forms of IDH1 and IDH2, thereby inhibiting the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH mutations. In addition, vorasidenib is able to penetrate the blood-brain barrier (BBB). IDH1 and 2, metabolic enzymes that catalyze the conversion of isocitrate into a-KG, play key roles in energy production and are mutated in a variety of cancer cell types. In addition, mutant forms of IDH1 and 2 catalyze the formation of 2HG and drive cancer growth by blocking cellular differentiation and inducing cellular proliferation.

1 2D Structure

Vorasidenib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

2.1.2 InChI

InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1

2.1.3 InChI Key

QCZAWDGAVJMPTA-RNFRBKRXSA-N

2.1.4 Canonical SMILES

CC(C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)NC(C)C(F)(F)F

2.1.5 Isomeric SMILES

C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

789Q85GA8P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3,5-triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-n2,n4-bis((1r)-2,2,2-trifluoro-1-methylethyl)-

2. 6-(6-chloro-2-pyridinyl)-n,n'-bis((2r)-1,1,1-trifluoro-2-propanyl)-1,3,5-triazine-2,4-diamine

2.3.2 Depositor-Supplied Synonyms

1. 1644545-52-7

2. Ag-881

3. Vorasidenib [inn]

4. Vorasidenib [usan]

5. Ag881

6. 789q85ga8p

7. 6-(6-chloropyridin-2-yl)-2-n,4-n-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

8. 6-(6-chloropyridin-2-yl)-n2,n4-bis((r)-1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine

9. 1,3,5-triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-n2,n4-bis((1r)-2,2,2-trifluoro-1-methylethyl)-

10. 6-(6-chloropyridin-2-yl)-n2,n4-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

11. 9uo

12. Pvm/ma

13. Ag-881; Vorasidenib

14. Vorasidenib (ag881)

15. Vorasidenib (ag-881)

16. Vorasidenib (usan/inn)

17. Vorasidenib [who-dd]

18. Unii-789q85ga8p

19. Ag 881 [who-dd]

20. Chembl4279047

21. Schembl16393139

22. Schembl22396621

23. Schembl23573057

24. Gtpl10663

25. Bdbm279948

26. Ex-a2574

27. Nsc803600

28. S8611

29. Us10028961, Compound 101

30. Who 10525

31. Akos037648888

32. Ccg-268824

33. Cs-8033

34. Nsc-803600

35. Ac-36152

36. Bs-15954

37. Hy-104042

38. A16908

39. C73178

40. D11834

41. 6-(6-chloropyridin-2-yl)-n~2~,n~4~-bis[(2r)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

42. 6-(6-chloropyridin-2-yl)-n2,n4-bis((r)-1,1,1-trifluoro Propan-2-yl)-1,3,5-triazine-2,4-diamine

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃ClF₆N₆
Molecular Weight	414.74 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	414.0794411 g/mol
Monoisotopic Mass	414.0794411 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	448
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1